2-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

• ChemBase ID: 42800
• Molecular Formular: C11H5ClF3NO2S
• Molecular Mass: 307.6761096
• Monoisotopic Mass: 306.96816175
• SMILES: c1(c(sc(n1)c1ccc(cc1)Cl)C(=O)O)C(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)c1sc(c(n1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C11H5ClF3NO2S/c12-6-3-1-5(2-4-6)9-16-8(11(13,14)15)7(19-9)10(17)18/h1-4H,(H,17,18)
• InChIKey: AZRXPXWTBXIGDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-(4-chlorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
• Synonyms: 2-(4-Chlorophenyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11840957
• PubChem SID: 162047563
• PubChem CID: 10614717

CALCULATED PROPERTIES

• Acid pKa: 3.1003692
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9442657
• LogD (pH = 7.4): 0.85317916
• Log P: 4.3145747
• Molar Refractivity: 73.8148 cm^3
• Polarizability: 24.031067 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182 °C; 180-182°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%